CID 5277541

(2s)-2-[[(2s)-4-amino-2-[[16-[[(1s)-1-[[(1s)-2-amino-1-[(3,4-difluorophenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C44H64F2N6O8
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC(=C(C=C1)F)F)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C44H64F2N6O8/c1-3-29(2)40(43(58)50-34(41(48)56)27-31-23-24-32(45)33(46)25-31)52-39(55)22-18-13-11-9-7-5-4-6-8-10-12-17-21-38(54)49-35(28-37(47)53)42(57)51-36(44(59)60)26-30-19-15-14-16-20-30/h14-16,19-20,23-25,29,34-36,40H,3-13,17-18,21-22,26-28H2,1-2H3,(H2,47,53)(H2,48,56)(H,49,54)(H,50,58)(H,51,57)(H,52,55)(H,59,60)/t29?,34-,35-,36-,40-/m0/s1
InChIKey
GXERDMRKDOMZIH-TXMZXYTDSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

842.47534 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.48262 292.0
[M+Na]+ 865.46456 293.4
[M-H]- 841.46806 296.5
[M+NH4]+ 860.50916 265.2
[M+K]+ 881.43850 285.6
[M+H-H2O]+ 825.47260 269.8
[M+HCOO]- 887.47354 232.8
[M+CH3COO]- 901.48919 321.0
[M+Na-2H]- 863.45001 328.8
[M]+ 842.47479 333.1
[M]- 842.47589 333.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.